2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(pyridin-2-yl)acetamide

• ChemBase ID: 226190
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2)Nc1ccccn1
• InChI: InChI=1S/C19H18N4O3/c24-17(21-16-9-3-4-10-20-16)12-23-14-7-2-1-6-13(14)18(25)22-11-5-8-15(22)19(23)26/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,20,21,24)/t15-/m0/s1
• InChIKey: BGJSHRYHCUDUJA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(pyridin-2-yl)acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(pyridin-2-yl)acetamide

Database IDs

• PubChem SID: 164282100
• PubChem CID: 71692157

CALCULATED PROPERTIES

• Acid pKa: 11.631599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96753114
• LogD (pH = 7.4): 0.980968
• Log P: 0.9811678
• Molar Refractivity: 96.1544 cm^3
• Polarizability: 35.720036 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds